ID: ALA4581663

Max Phase: Preclinical

Molecular Formula: C23H20F2N2O3

Molecular Weight: 410.42

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c(F)cccc12

Standard InChI:  InChI=1S/C23H20F2N2O3/c24-13-16(28)14-26-23(30)21(12-15-6-2-1-3-7-15)27-22(29)19-10-4-9-18-17(19)8-5-11-20(18)25/h1-11,21H,12-14H2,(H,26,30)(H,27,29)/t21-/m0/s1

Standard InChI Key:  NYBBKZPDXHQHTJ-NRFANRHFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 410.42

Molecular Weight (Monoisotopic): 410.1442

AlogP: 2.97

#Rotatable Bonds: 8

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.73

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.71

References

1. Qiu Z, Kuhn B, Aebi J, Lin X, Ding H, Zhou Z, Xu Z, Xu D, Han L, Liu C, Qiu H, Zhang Y, Haap W, Riemer C, Stahl M, Qin N, Shen HC, Tang G..  (2016)  Discovery of Fluoromethylketone-Based Peptidomimetics as Covalent ATG4B (Autophagin-1) Inhibitors.,  7  (8): [PMID:27563406] [10.1021/acsmedchemlett.6b00208]

2. Yang G, Li Y, Zhao Y, Ouyang L, Chen Y, Liu B, Liu J..  (2021)  Targeting Atg4B for cancer therapy: Chemical mediators.,  209  [PMID:33077263] [10.1016/j.ejmech.2020.112917]

Source

Source(1):

• Scientific Literature